MMsINC Database Search


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MMsINC code: MMs00185132

Type: Neutral
Formula: C₂₃H₂₁N₃O₅

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(cc1)C

InChI:

InChI=1/C23H21N3O5/c1-13-7-8-14(23-26-21-17(31-23)6-5-9-24-21)10-16(13)25-22(27)15-11-18(28-2)20(30-4)19(12-15)29-3/h5-12H,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.27 kcal/mol

Physical Properties
Molecular Weight: 419.437 g/mol	logS: -7.43363	SlogP: 4.47632	Reactive groups: 0

Topological Properties
Globularity: 0.0237361	Sterimol/B1: 2.25008	Sterimol/B2: 2.4114	Sterimol/B3: 4.23118
Sterimol/B4: 10.8749	Sterimol/L: 19.9936

Surface and Volume Properties
Accessible surface: 703.983	Positive charged surface: 510.27	Negative charged surface: 193.713	Volume: 386.75
Hydrophobic surface: 596.043	Hydrophilic surface: 107.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.